(1,1,2-trichloro-2-phenylethyl)phosphonic acid

C8H8Cl3O3P — CID 159173416

IUPAC(1,1,2-trichloro-2-phenylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cl)(Cl)C(Cl)c1ccccc1
InChIInChI=1S/C8H8Cl3O3P/c9-7(6-4-2-1-3-5-6)8(10,11)15(12,13)14/h1-5,7H,(H2,12,13,14)
InChIKeyKLYZOUKACMTANH-UHFFFAOYSA-N
MW289.48 g/mol
LogP3.28
Rot. Bonds3

About (1,1,2-trichloro-2-phenylethyl)phosphonic acid

(1,1,2-trichloro-2-phenylethyl)phosphonic acid (PubChem CID 159173416) has the molecular formula C8H8Cl3O3P and a molecular weight of 289.48 g/mol. Its IUPAC name is (1,1,2-trichloro-2-phenylethyl)phosphonic acid.

Molecular Properties

Compound Name(1,1,2-trichloro-2-phenylethyl)phosphonic acid
PubChem CID159173416
Molecular FormulaC8H8Cl3O3P
Molecular Weight289.48 g/mol
Exact Mass287.93
IUPAC Name(1,1,2-trichloro-2-phenylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cl)(Cl)C(Cl)c1ccccc1
InChIInChI=1S/C8H8Cl3O3P/c9-7(6-4-2-1-3-5-6)8(10,11)15(12,13)14/h1-5,7H,(H2,12,13,14)
InChIKeyKLYZOUKACMTANH-UHFFFAOYSA-N
XLogP3.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 13487796
diphenylmethanamine;phosphoric acid
CID 67153031
[(1S)-1-chloro-1-phenylethyl]phosphonic acid
CID 129361633
(2-chloro-1-phenylethyl)phosphonic acid
CID 172736254
(2,2,2-trifluoro-1-phenylethyl)phosphonic acid
CID 66612434
[(1S)-1-phenylethyl]phosphonic acid
CID 10511745
[bromo(phenyl)methyl]phosphonic acid
CID 11736830
dimethylphosphoryl(phenyl)methanol
CID 58658737
[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid
CID 154418136
N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide
CID 758048
[(S)-amino(phenyl)methyl]phosphonic acid;hydrochloride
CID 138987682
(1-chloro-1,2-diphenylpropan-2-yl)benzene
CID 146405776

Frequently Asked Questions

What is the IUPAC name of (1,1,2-trichloro-2-phenylethyl)phosphonic acid?
The IUPAC name of (1,1,2-trichloro-2-phenylethyl)phosphonic acid (CID 159173416) is (1,1,2-trichloro-2-phenylethyl)phosphonic acid.
What is the SMILES notation for (1,1,2-trichloro-2-phenylethyl)phosphonic acid?
The canonical SMILES for (1,1,2-trichloro-2-phenylethyl)phosphonic acid is O=P(O)(O)C(Cl)(Cl)C(Cl)c1ccccc1.
What is the InChIKey of (1,1,2-trichloro-2-phenylethyl)phosphonic acid?
The InChIKey is KLYZOUKACMTANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3O3P/c9-7(6-4-2-1-3-5-6)8(10,11)15(12,13)14/h1-5,7H,(H2,12,13,14).
What are the key properties of (1,1,2-trichloro-2-phenylethyl)phosphonic acid?
(1,1,2-trichloro-2-phenylethyl)phosphonic acid has a molecular weight of 289.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2-trichloro-2-phenylethyl)phosphonic acid is sourced from PubChem (CID 159173416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).